Information card for entry 4082319

Structure parameters

• Formula: C41 H35 Cl F3 Ir N5
• Calculated formula: C41 H35 Cl F3 Ir N5
• SMILES: [Ir]12(Cl)([N]#CC)=C3N(c4ccccc4N3c3c1c(N1C=2N(c2c1cccc2)c1c(cc(cc1C)C)C)cc(c3)C(F)(F)F)c1c(cc(cc1C)C)C
• Title of publication: Acceptorless Alkane Dehydrogenation Catalyzed by Iridium CCC-Pincer Complexes
• Authors of publication: Chianese, Anthony R.; Drance, Myles J.; Jensen, Kelsey H.; McCollom, Samuel P.; Yusufova, Nevin; Shaner, Sarah E.; Shopov, Dimitar Y.; Tendler, Jennifer A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 457
• a: 12.6114 ± 0.0002 Å
• b: 13.0423 ± 0.0002 Å
• c: 15.2552 ± 0.0002 Å
• α: 72.1088 ± 0.0014°
• β: 67.2559 ± 0.0015°
• γ: 89.7454 ± 0.0015°
• Cell volume: 2183.42 ± 0.07 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No